4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one

C10H14N4O4 — CID 22858646

IUPAC4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one
SMILESC=NO[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C10H14N4O4/c1-12-18-6-4-9(17-7(6)5-15)14-3-2-8(11)13-10(14)16/h2-3,6-7,9,15H,1,4-5H2,(H2,11,13,16)/t6-,7+,9+/m0/s1
InChIKeyRTSWLMCRKSNZAT-LKEWCRSYSA-N
MW254.25 g/mol
LogP-0.89
Rot. Bonds4

About 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 22858646) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one
PubChem CID22858646
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one
SMILESC=NO[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
InChIInChI=1S/C10H14N4O4/c1-12-18-6-4-9(17-7(6)5-15)14-3-2-8(11)13-10(14)16/h2-3,6-7,9,15H,1,4-5H2,(H2,11,13,16)/t6-,7+,9+/m0/s1
InChIKeyRTSWLMCRKSNZAT-LKEWCRSYSA-N
XLogP-0.89
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrimidin-2-one
CID 58060006
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
CID 67780611
CID 67780611
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-aminopropanoate
CID 174013430
4-amino-1-[(2S,4S,5R)-5-(hydroxymethyl)-4-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 10332688
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
4-amino-1-[5-(hydroxymethyl)-4-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 59552995
4-amino-1-[(2R,4S,5R)-5-ethyl-4-methoxyoxolan-2-yl]pyrimidin-2-one
CID 58332720
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hypobromite
CID 57150003
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(methylperoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 18644771

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one (CID 22858646) is 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one is C=NO[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO.
What is the InChIKey of 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is RTSWLMCRKSNZAT-LKEWCRSYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-12-18-6-4-9(17-7(6)5-15)14-3-2-8(11)13-10(14)16/h2-3,6-7,9,15H,1,4-5H2,(H2,11,13,16)/t6-,7+,9+/m0/s1.
What are the key properties of 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 254.25 g/mol, XLogP of -0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(methylideneamino)oxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 22858646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).